The MALT for Windows recommends users to retrieve a set of compounds. The retireved compounds are displayed after separation into gaseous species, aqueous species liquids and solid/othr condensed phases. By using the function of data format conversion, phase reorganizaation can be made to identify the liquid mixtures consisting of several liquid compounds, ideal solutions in the same crystal structure consisting of several different compositions. This is based on so called "Ideal association solution model." Those modification can be also saved as follows;
How to save and read
When the option of Display compounds of last session in MALT Options/Screen option is checked, those compounds which were retrieved, edited and made in the data convertion can be saved into a special file at the end of the session, and this file will be read on the starting next session and those compounds will be reproduced.
In addition, users can save explicitly the current compound system into the MALT Compound File. This file is binary so that users do not need to see inside. Whenever the file is read, the same set of the compound table can be reproduced.
User data in the compound file should be carefully treated, because user may modify the compound data in the user database frequently. This leads to some inappropriateness that the information saved in the compound file is not consistent with the currently available user data base with the same file name.
MALT will check files to realize the consistency as follows:
File name and File age are checked. When no problem, the procedure will go to next step.
When the file exists but the file age is changed suggesting some inconsistency, the warning message appears to ask whether continue or stop.
When the file does not exist, users are also asked to use other files or not.
"No" reply : the procedure of reading the compound file is stopped and the previous environment will be recovered.
"Yes" reply : New retrieval process will start using the compound information such as name from the newly given user data base.
When respective compounds are retrieved succsessfuly to have their own corresponding compounds in the user database, the compound table for such compounds will appear.
Several or no candidates are found, the User Data Confirmation Form will appear to request users to resolve inconsistency by themselves.
Utilization from MALT related software
This Compound File provides essentially the same data when "MALT Direct" will be realized in order to transfer the thermodynamic data from MALT directly to related software such as the chemcial equilibrium calculation software, gem, or the chemical potential diagram construction software, CHD. Thus, it is highly recommended to save the compound system into the Compound file whenever gem or CHD will be used. This makes sure that the same calculational conditions can be reproduced by reading the compound file.
Actual processes are
A compound table prepared by appropriate retrieval and by setting data format conversion can be saved as a compound file.
This compound file can be read whenever gem or CHD calculation will be planned using this file.
Select the menu of gem or CH in Tools menu with the Runtiem parameter of "/md". Then gem or CHD will start and read this MALT direct information.
Extended utilization
Furthermore, gem and CHD provide convenient functions of storing the calculation conditions as well as associated data in the form of Compound Data File (*.mcd). This Compound Data File has the different data format from those in the Compound File. This file contains the thermodynamic data themselves. This makes it easy to reproduce the calculaational results in gem or CHD after saving the thermodynamic data as well as the calculation condisions in one file (*.gem or *.chd files).
When users utilize gem/CHD in an advanced manner, the utilization of the Compound Data File will be highly recommended. At the same time, it is highly recommended to save the compound file.